2-({[(4-methoxyphenyl)methyl]carbamoyl}methyl)benzoic acid

• ChemBase编号: 225097
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: C(=O)(c1c(CC(=O)NCc2ccc(cc2)OC)cccc1)O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H17NO4/c1-22-14-8-6-12(7-9-14)11-18-16(19)10-13-4-2-3-5-15(13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
• InChIKey: WTHGOFLVTQWAJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(4-methoxyphenyl)methyl]carbamoyl}methyl)benzoic acid
• IUPAC传统名: 2-({[(4-methoxyphenyl)methyl]carbamoyl}methyl)benzoic acid

登记号

• PubChem SID: 164281007
• PubChem CID: 56723672

理论计算性质

• Acid pKa: 3.851672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5998047
• LogD (pH = 7.4): -0.9857762
• Log P: 2.2521124
• 摩尔折射率: 82.4165 cm^3
• 极化性: 31.498537 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds